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	hartrees
Energy at 0K	-699.830315
Energy at 298.15K	-699.834070
Nuclear repulsion energy	260.079057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3406	47.20
2	A	1136	1075	43.73
3	A	896	848	120.43
4	A	649	614	64.81
5	A	370	350	50.91
6	A	293	278	43.98
7	A	228	216	0.19
8	A	152	144	127.80
9	B	3594	3403	171.27
10	B	1217	1152	83.56
11	B	992	939	59.20
12	B	715	677	221.78
13	B	350	331	25.49
14	B	330	312	62.94
15	B	191	181	98.14

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.179
O2	0.000	1.416	0.921
O3	0.000	-1.416	0.921
O4	1.355	-0.025	-0.961
O5	-1.355	0.025	-0.961
H6	-1.646	-0.906	-1.107
H7	1.646	0.906	-1.107

	S1	O2	O3	O4	O5	H6	H7
S1		1.5985	1.5985	1.7703	1.7703	2.2763	2.2763
O2	1.5985		2.8317	2.7294	2.7036	3.4943	2.6604
O3	1.5985	2.8317		2.7036	2.7294	2.6604	3.4943
O4	1.7703	2.7294	2.7036		2.7098	3.1305	0.9862
O5	1.7703	2.7036	2.7294	2.7098		0.9862	3.1305
H6	2.2763	3.4943	2.6604	3.1305	0.9862		3.7572
H7	2.2763	2.6604	3.4943	0.9862	3.1305	3.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	107.931	S1	O5	H6	107.931
O2	S1	O3	124.687	O2	S1	O4	108.127
O2	S1	O5	106.640	O3	S1	O4	106.640
O3	S1	O5	108.127	O4	S1	O5	99.880

All results from a given calculation for H₂SO₄ (Sulfuric acid)

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	1.434
2	O	-0.526
3	O	-0.526
4	O	-0.623
5	O	-0.623
6	H	0.433
7	H	0.433

	x	y	z	Total
	0.000	0.000	-2.548	2.548
CHELPG
AIM
ESP

	x	y	z
x	4.978	0.438	0.000
y	0.438	5.790	0.000
z	0.000	0.000	4.910

<r²>	122.647
(<r²>)^1/2	11.075

All results from a given calculation for H2SO4 (Sulfuric acid)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for H₂SO₄ (Sulfuric acid)